Stöbener Anne, Naefken Uta, Kleber Joscha, Liese Andreas
Institute of Technical Biocatalysis, Hamburg University of Technology, Denickestrasse 15, 21073, Hamburg, Germany.
Institute of Technical Biocatalysis, Hamburg University of Technology, Denickestrasse 15, 21073, Hamburg, Germany.
Talanta. 2019 Nov 1;204:1-5. doi: 10.1016/j.talanta.2019.05.092. Epub 2019 May 22.
The feasibility of Attenuated Total Reflectance Fourier Transform Infrared (ATR FTIR) spectroscopy and chemometric modeling for analysis of trace compounds is studied on the example of 5-(hydroxymethyl)furfural (HMF) in honey up to a concentration of 110 ppm, and compared to results in literature. Randomized repeated measurements of the calibration samples were carried out to prevent analytical artifacts. A partial least squares (PLS) model was calculated for quantitative determination. The considered spectral range has significant influence on the PLS model. Furthermore, averaging of spectra can improve the model quality due to the elimination of statistical noise. A low root mean square error of prediction (RMSEP) of 13 ppm was achieved. Hence, the results indicate that trace compound determination with ATR FTIR spectroscopy is possible, although calibration and modeling efforts are higher compared to standard applications of ATR FTIR spectroscopy and chemometrics.
以蜂蜜中浓度高达110 ppm的5-（羟甲基）糠醛（HMF）为例，研究了衰减全反射傅里叶变换红外（ATR FTIR）光谱法和化学计量学建模用于分析痕量化合物的可行性，并与文献结果进行了比较。对校准样品进行随机重复测量以防止分析假象。计算了偏最小二乘（PLS）模型用于定量测定。所考虑的光谱范围对PLS模型有显著影响。此外，光谱平均可消除统计噪声，从而提高模型质量。实现了13 ppm的低预测均方根误差（RMSEP）。因此，结果表明，尽管与ATR FTIR光谱法和化学计量学的标准应用相比，校准和建模工作更为繁重，但使用ATR FTIR光谱法测定痕量化合物是可行的。
